Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.857 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.852 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 0 0> | 308.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 189.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 246.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 252.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 295.1 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 170.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 308.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 196.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 196.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 208.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 176.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 139.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 176.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 176.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 352.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 245.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 308.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 245.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 208.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 44.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 220.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 206.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 308.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 195.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 344.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 344.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 147.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 137.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 176.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 220.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 344.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 220.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 137.5 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 281.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 63.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 68.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 147.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 245.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 44.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 308.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 189.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 220.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 220.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCr3O8 (mp-31753) | 0.2270 | 0.000 | 3 |
TlCr3O8 (mp-565782) | 0.2693 | 0.000 | 3 |
KCr3O8 (mp-19335) | 0.1174 | 0.000 | 3 |
BaMo(PO4)2 (mp-567167) | 0.2251 | 0.037 | 4 |
BaHf(PO4)2 (mp-545548) | 0.3031 | 0.000 | 4 |
BaGe(PO4)2 (mp-1095485) | 0.2692 | 0.000 | 4 |
BaZr(PO4)2 (mp-556139) | 0.2618 | 0.000 | 4 |
KFe(SO4)2 (mp-24943) | 0.2690 | 0.000 | 4 |
SrFeP(O2F)2 (mp-567011) | 0.7163 | 0.012 | 5 |
BaAl3P2(HO7)2 (mp-696776) | 0.7485 | 0.099 | 5 |
KFeBP2HO9 (mp-635134) | 0.7172 | 0.112 | 6 |
KVBP2HO9 (mp-25623) | 0.7391 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Cr_pv Fe_pv O |
Final Energy/Atom-6.5309 eV |
Corrected Energy-180.2415 eV
Uncorrected energy = -156.7415 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -180.2415 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)